Anisotropic-cyclicgraphene: A new two-dimensional semiconducting carbon allotrope

TL;DR

This paper introduces anisotropic-cyclicgraphene, a novel two-dimensional semiconducting carbon allotrope, discovered through a combined molecular and ab initio approach, exhibiting stability and a direct band gap of 0.829 eV.

Contribution

It presents a new 2D carbon allotrope, anisotropic-cyclicgraphene, with detailed stability and electronic properties analysis using first-principles calculations.

Findings

The material is mechanically, dynamically, and thermally stable.

It has a direct band gap of 0.829 eV.

The structure is a new polymorph of graphene.

Abstract

Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the evolutionary based algorithm and molecular simulations was then profoundly analysed using first-principles density functional theory from the structural, mechanical, phonon, and electronic properties point of view. The proposed polymorph of graphene (rP16-P1m1) is mechanically, dynamically, and thermally stable and can be semiconducting with a direct band gap of 0.829 eV.